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2-Aminoethanethiol hydrochloride

2-Aminoethanethiol hydrochloride

CAS No. :156-57-0MDL No. :MFCD00012904Formula :C2H8ClNSBoiling Point :-Linear Structure Formula :H3NCH2CH2SHClInChI Key

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CAS No. :156-57-0 Brand :Qitai
Formula :C2H8ClNS M.W :113.61

Introduction

CAS No. :156-57-0 MDL No. :MFCD00012904
Formula : C2H8ClNS Boiling Point : -
Linear Structure Formula :H3NCH2CH2SHCl InChI Key :OGMADIBCHLQMIP-UHFFFAOYSA-N
M.W : 113.61 Pubchem ID :9082
Synonyms :
2-Aminoethanethiol hydrochloride;2-Mercaptoethylamine hydrochloride;β-Mercaptoethylamine;CI-9148;Cysteamine (hydrochloride);Mercaptamine;Cysteamine HCl
Chemical Name :2-Aminoethanethiol hydrochloride

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.33
TPSA : 64.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : -0.12
Consensus Log Po/w : 0.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.72
Solubility : 21.8 mg/ml ; 0.192 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 5.61 mg/ml ; 0.0493 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.32
Solubility : 55.0 mg/ml ; 0.484 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12
Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P272-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405 UN#:N/A
Hazard Statements:H302-H315-H319-H317-H335 Packing Group:N/A
GHS Pictogram:

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